206 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.625446 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 7.0864729705 ------------------ Nuclear repulsion energy = 0.1411139228 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.790 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7811584735 | -0.3879858742 | 1.000000 | | 2 | -0.8690825752 | -0.4190272370 | 0.096149 | | 3 | -0.9713293525 | -0.5431002600 | 0.063084 | | 4 | -0.9965681838 | -0.5966669003 | 0.019283 | | 5 | -0.9995103619 | -0.6141813722 | 0.006886 | | 6 | -0.9998526680 | -0.6207111883 | 0.002786 | | 7 | -0.9998971874 | -0.6232674634 | 0.001116 | | 8 | -0.9999034854 | -0.6242779886 | 0.000445 | | 9 | -0.9999044193 | -0.6246777121 | 0.000177 | | 10 | -0.9999045610 | -0.6248356624 | 0.000070 | | 11 | -0.9999045827 | -0.6248980069 | 0.000028 | | 12 | -0.9999045861 | -0.6249225929 | 0.000011 | | 13 | -0.9999045866 | -0.6249322821 | 0.000004 | | 14 | -0.9999045866 | -0.6249360988 | 0.000002 | | 15 | -0.9999045867 | -0.6249376017 | 0.000001 | | 16 | -0.9999045867 | -0.6249381934 | 0.000000 | | 17 | -0.9999045867 | -0.6249384263 | 0.000000 | | 18 | -0.9999045867 | -0.6249385179 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2821594630 au One-electron a energy: -0.6410797315 au One-electron b energy: -0.6410797315 au Kinetic energy: 0.9997325564 au Kinetic a energy: 0.4998662782 au Kinetic b energy: 0.4998662782 au Potential energy: -2.2818920195 au Potential a energy: -1.1409460097 au Potential b energy: -1.1409460097 au ------------------------------------------------- Two-electron energy: 0.1411409535 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1411409535 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7660794715 au Hartree aa energy: 0.3124692590 au Hartree ab energy: 0.1411409535 au Hartree bb energy: 0.3124692590 au Exchange energy: -0.6249385179 au Exchange a energy: -0.3124692590 au Exchange b energy: -0.3124692590 au ------------------------------------------------- Electronic energy: -1.1410185095 au Nuclear repulsion: 0.1411139228 au UHF energy: -0.9999045867 au ------------------------------------------------- UHF HOMO a energy: -13.604027 eV UHF LUMO a energy: 1.243412 eV UHF HOMOa-LUMOa gap: 14.847439 eV ------------------------------------------------- UHF HOMO b energy: -13.604027 eV UHF LUMO b energy: 1.243412 eV UHF HOMOb-LUMOb gap : 14.847439 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235574 (exact) : 0.000000 : 0.999448 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.00355564 0.72250871 0.12067712 -0.02846328 0.00000000 2 -0.00014514 0.02093233 -0.02210000 0.35195644 0.00000000 3 -0.00274495 -0.78098744 0.13809809 -2.90260227 0.00000000 4 0.00075280 0.87138079 0.00396266 1.77067150 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01253475 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03615624 7 -0.00016060 0.00100305 -0.07522913 -0.00381525 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.04564277 9 0.00000000 0.00000000 0.00000000 0.00000000 0.13165563 10 0.00072707 -0.00363515 0.27349804 0.01385848 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02175812 12 0.00000000 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55 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00001835 -0.00000434 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766 59 0.00000434 0.00001835 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.17934311 3.03721342 -3.50379097 61 -4.92452535 1.16546516 0.00000000 0.00000000 0.00000000 62 -0.52121186 -2.20231469 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585 64 -2.20231469 0.52121186 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -2.20231743 0.52121251 0.00000000 0.00000000 0.00000000 67 -1.16546516 -4.92452535 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585 69 -0.52121251 -2.20231743 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.53722807 0.09496316 0.15151979 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993878 2 0.04569455 3 0.24344932 4 0.35093691 5 0.47824194 6 0.47824194 7 0.48168170 8 0.54478063 9 0.54478063 10 0.57044101 11 1.12778354 12 1.22187010 13 1.81220917 14 1.82528794 15 1.82528794 16 1.89469461 17 1.89469461 18 1.93284857 19 2.06814395 20 2.06814395 21 2.06814927 22 2.06814927 23 2.07113491 24 2.11292909 25 2.11292909 26 2.11292957 27 2.11292957 28 2.11546322 29 3.05837503 30 3.13405064 31 4.41103406 32 4.43040434 33 4.43040434 34 4.47940438 35 4.47940438 36 4.52478299 37 6.05501136 38 6.05501136 39 6.05501240 40 6.05501240 41 6.05501280 42 6.05501280 43 6.05508615 44 6.08671564 45 6.08671564 46 6.08671656 47 6.08671656 48 6.08671664 49 6.08671664 50 6.08678842 51 8.12085157 52 8.12085157 53 8.12085281 54 8.12085281 55 8.12195012 56 8.16499577 57 8.16499577 58 8.16499647 59 8.16499647 60 8.16607615 61 9.63938635 62 9.68806369 63 9.70007180 64 9.70007180 65 9.70744651 66 9.74333849 67 9.74333849 68 9.76443143 69 22.38880411 70 22.48094850 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993878 2 0.04569455 3 0.24344932 4 0.35093691 5 0.47824194 6 0.47824194 7 0.48168170 8 0.54478063 9 0.54478063 10 0.57044101 11 1.12778354 12 1.22187010 13 1.81220917 14 1.82528794 15 1.82528794 16 1.89469461 17 1.89469461 18 1.93284857 19 2.06814395 20 2.06814395 21 2.06814927 22 2.06814927 23 2.07113491 24 2.11292909 25 2.11292909 26 2.11292957 27 2.11292957 28 2.11546322 29 3.05837503 30 3.13405064 31 4.41103406 32 4.43040434 33 4.43040434 34 4.47940438 35 4.47940438 36 4.52478299 37 6.05501136 38 6.05501136 39 6.05501240 40 6.05501240 41 6.05501280 42 6.05501280 43 6.05508615 44 6.08671564 45 6.08671564 46 6.08671656 47 6.08671656 48 6.08671664 49 6.08671664 50 6.08678842 51 8.12085157 52 8.12085157 53 8.12085281 54 8.12085281 55 8.12195012 56 8.16499577 57 8.16499577 58 8.16499647 59 8.16499647 60 8.16607615 61 9.63938635 62 9.68806369 63 9.70007180 64 9.70007180 65 9.70744651 66 9.74333849 67 9.74333849 68 9.76443143 69 22.38880411 70 22.48094850 Total CPU time for UHF = 1.423 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.523 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.396634 | 10.792964 | | 2 | 0.396830 | 10.798299 | | 3 | 0.473967 | 12.897310 | | 4 | 0.474814 | 12.920335 | | 5 | 0.587312 | 15.981580 | | 6 | 0.596507 | 16.231778 | | 7 | 0.596801 | 16.239775 | | 8 | 0.596801 | 16.239775 | | 9 | 0.601839 | 16.376871 | | 10 | 0.601839 | 16.376871 | | 11 | 0.737430 | 20.066493 | | 12 | 0.737769 | 20.075723 | | 13 | 0.905463 | 24.638911 | | 14 | 0.905855 | 24.649578 | | 15 | 0.906681 | 24.672044 | | 16 | 0.906681 | 24.672044 | | 17 | 0.906698 | 24.672513 | | 18 | 0.906698 | 24.672513 | | 19 | 1.228837 | 33.438346 | | 20 | 1.228849 | 33.438680 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 -0.000000 0.000000 -0.348687 0.121583 0.032165 3 -0.000000 -0.000000 0.176417 0.031123 0.009834 4 0.000000 0.000000 -0.000000 0.000000 0.000000 5 -0.000000 -0.000000 1.265835 1.602339 0.627382 6 0.000000 0.000000 -0.000000 0.000000 0.000000 7 0.000000 -0.000000 0.000000 0.000000 0.000000 8 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 0.283557 -1.305794 -0.000000 1.785503 0.716390 10 1.305794 0.283557 0.000000 1.785503 0.716390 11 -0.000000 0.000000 0.263743 0.069561 0.034197 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.000000 0.000000 0.000000 0.000000 0.000000 14 -0.000000 0.000000 0.021299 0.000454 0.000274 15 -0.008393 -0.011685 -0.000000 0.000207 0.000125 16 0.011685 -0.008393 0.000000 0.000207 0.000125 17 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 0.000000 -0.000000 0.000000 0.000000 0.000000 20 0.000000 -0.000000 -0.010614 0.000113 0.000092 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.792964 eV f = 0.0000 = 0.3095 ------------------------------------------------------------- 1A -> 2A = -0.684079 1A -> 3A = 0.170598 1B -> 2B = -0.684079 1B -> 3B = 0.170598 ------------------------------------------------------------- Excitation n. 2: 10.798299 eV f = 0.0322 = 0.3201 ------------------------------------------------------------- 1A -> 2A = 0.685765 1A -> 3A = -0.160225 1B -> 2B = -0.685765 1B -> 3B = 0.160225 ------------------------------------------------------------- Excitation n. 3: 12.897310 eV f = 0.0098 = 0.9126 ------------------------------------------------------------- 1A -> 2A = -0.155535 1A -> 3A = -0.682184 1B -> 2B = 0.155535 1B -> 3B = 0.682184 ------------------------------------------------------------- Excitation n. 4: 12.920335 eV f = 0.0000 = 0.9114 ------------------------------------------------------------- 1A -> 2A = 0.167444 1A -> 3A = 0.679928 1B -> 2B = 0.167444 1B -> 3B = 0.679928 ------------------------------------------------------------- Excitation n. 5: 15.981580 eV f = 0.6274 = 0.9375 ------------------------------------------------------------- 1A -> 4A = -0.392187 1A -> 7A = -0.548384 1A -> 10A = -0.193430 1B -> 4B = -0.392187 1B -> 7B = -0.548384 1B -> 10B = -0.193430 ------------------------------------------------------------- Excitation n. 6: 16.231778 eV f = 0.0000 = 0.9372 ------------------------------------------------------------- 1A -> 4A = 0.400208 1A -> 7A = 0.543697 1A -> 10A = 0.195205 1B -> 4B = -0.400208 1B -> 7B = -0.543697 1B -> 10B = -0.195205 ------------------------------------------------------------- Excitation n. 7: 16.239775 eV f = 0.0000 = 1.0005 ------------------------------------------------------------- 1A -> 5A = -0.611073 1A -> 6A = -0.353248 1B -> 5B = -0.699674 ------------------------------------------------------------- Excitation n. 8: 16.239775 eV f = 0.0000 = 1.0005 ------------------------------------------------------------- 1A -> 5A = -0.353248 1A -> 6A = 0.611073 1B -> 6B = -0.699674 ------------------------------------------------------------- Excitation n. 9: 16.376871 eV f = 0.7164 = 0.9997 ------------------------------------------------------------- 1A -> 5A = 0.602553 1A -> 6A = 0.367400 1B -> 5B = -0.701559 ------------------------------------------------------------- Excitation n. 10: 16.376871 eV f = 0.7164 = 0.9997 ------------------------------------------------------------- 1A -> 5A = -0.367400 1A -> 6A = 0.602553 1B -> 6B = 0.701559 ------------------------------------------------------------- Excitation n. 11: 20.066493 eV f = 0.0342 = 0.8512 ------------------------------------------------------------- 1A -> 4A = 0.585101 1A -> 7A = -0.379302 1A -> 10A = -0.108683 1B -> 4B = 0.585101 1B -> 7B = -0.379302 1B -> 10B = -0.108683 ------------------------------------------------------------- Excitation n. 12: 20.075723 eV f = 0.0000 = 0.8551 ------------------------------------------------------------- 1A -> 4A = -0.579809 1A -> 7A = 0.385797 1A -> 10A = 0.113461 1B -> 4B = 0.579809 1B -> 7B = -0.385797 1B -> 10B = -0.113461 ------------------------------------------------------------- Excitation n. 13: 24.638911 eV f = 0.0000 = 1.0009 ------------------------------------------------------------- 1A -> 7A = -0.222457 1A -> 10A = 0.667260 1B -> 7B = 0.222457 1B -> 10B = -0.667260 ------------------------------------------------------------- Excitation n. 14: 24.649578 eV f = 0.0003 = 0.9918 ------------------------------------------------------------- 1A -> 7A = 0.218124 1A -> 10A = -0.668635 1B -> 7B = 0.218124 1B -> 10B = -0.668635 ------------------------------------------------------------- Excitation n. 15: 24.672044 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = -0.636899 1A -> 9A = -0.306089 1B -> 8B = -0.431143 1B -> 9B = 0.559863 ------------------------------------------------------------- Excitation n. 16: 24.672044 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = -0.306089 1A -> 9A = 0.636899 1B -> 8B = 0.559863 1B -> 9B = 0.431143 ------------------------------------------------------------- Excitation n. 17: 24.672513 eV f = 0.0000 = 0.9995 ------------------------------------------------------------- 1A -> 8A = -0.406294 1A -> 9A = -0.578278 1B -> 8B = 0.649779 1B -> 9B = -0.277969 ------------------------------------------------------------- Excitation n. 18: 24.672513 eV f = 0.0000 = 0.9995 ------------------------------------------------------------- 1A -> 8A = -0.578278 1A -> 9A = 0.406294 1B -> 8B = -0.277969 1B -> 9B = -0.649779 ------------------------------------------------------------- Excitation n. 19: 33.438346 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 11A = 0.702020 1B -> 11B = 0.702020 ------------------------------------------------------------- Excitation n. 20: 33.438680 eV f = 0.0001 = 0.9999 ------------------------------------------------------------- 1A -> 11A = 0.702005 1B -> 11B = -0.702005 Thomas-Reiche-Kuhn sum rule = 2.136976 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.744 seconds